Molecule

ID:28424

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₃
Molecular Mass
284.106
Exact Mass
282.98440519
Charge
0
InChI
InChI=1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)
InChIKey
JIEOWMKDHNNNHF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CC1(O)C(=O)Nc2c1cc(Br)cc2
Isomeric Smiles
C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)C)O
Calculated Properties
JChem
Acid pKa
11.497245
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2462234
LogD (pH = 7.4)
1.2461897
Log P
1.2462238
Molar Refractivity
62.8457
Polarizability
23.638481
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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